Tuning of chalcogen bonds by cation-π interactions: cooperative and diminutive effects
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2850-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2850-7 | ||
| 245 | 0 | 0 | |a Tuning of chalcogen bonds by cation-π interactions: cooperative and diminutive effects |h [Elektronische Daten] |c [Mehdi Esrafili, Nasibeh Saeidi, Mohammad Solimannejad] |
| 520 | 3 | |a The tunability of Y···N chalcogen bond via formation of a cation-π interaction in ternary complexes M+-PhYH-NH3, M+-PhYH-NCH, and M+-PhCCCN-YHF (M = Li, Na; Y = Se, Te) is investigated at MP2/aug-cc-pVDZ computational level. Our results indicate that the strength of Y···N and cation-π interactions in the ternary complexes depends on the role of the aromatic molecule. That is, a cooperative effect is evident if aromatic molecule acts as the Lewis acid and Lewis base, simultaneously, while a diminutive effect is observed when the aromatic molecule acts only as the Lewis base in both Y···N and cation-π interactions. For a given aromatic system, the shortening or lengthening of Y···N distances is more important for Li+ complexes than Na+ counterparts. The mechanism of cooperative/diminutive effects in the ternary complexes is studied by molecular electrostatic potential (MEP) and topological analysis of the electron density. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a AIM |2 nationallicence | |
| 690 | 7 | |a Cation-π |2 nationallicence | |
| 690 | 7 | |a Chalcogen bond |2 nationallicence | |
| 690 | 7 | |a ELF |2 nationallicence | |
| 690 | 7 | |a MEP |2 nationallicence | |
| 690 | 7 | |a Tunability |2 nationallicence | |
| 700 | 1 | |a Esrafili |D Mehdi |u Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, 5513864596, Maragheh, Iran |4 aut | |
| 700 | 1 | |a Saeidi |D Nasibeh |u Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, 5513864596, Maragheh, Iran |4 aut | |
| 700 | 1 | |a Solimannejad |D Mohammad |u Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-8 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2850-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2850-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Esrafili |D Mehdi |u Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, 5513864596, Maragheh, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Saeidi |D Nasibeh |u Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, 5513864596, Maragheh, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Solimannejad |D Mohammad |u Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-8 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | ||